4-[2-[16-[2-[4-(dimethylamino)phenyl]ethynyl]-20-(2-phenylethynyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethynyl]benzonitrile

C57H33F3N2O2 — CID 177454783

About 4-[2-[16-[2-[4-(dimethylamino)phenyl]ethynyl]-20-(2-phenylethynyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethynyl]benzonitrile

4-[2-[16-[2-[4-(dimethylamino)phenyl]ethynyl]-20-(2-phenylethynyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethynyl]benzonitrile (PubChem CID 177454783) has the molecular formula C57H33F3N2O2 and a molecular weight of 834.90 g/mol. Its IUPAC name is 4-[2-[16-[2-[4-(dimethylamino)phenyl]ethynyl]-20-(2-phenylethynyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethynyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[16-[2-[4-(dimethylamino)phenyl]ethynyl]-20-(2-phenylethynyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethynyl]benzonitrile
• PubChem CID: 177454783
• Molecular Formula: C57H33F3N2O2
• Molecular Weight: 834.90 g/mol
• Exact Mass: 834.25
• IUPAC Name: 4-[2-[16-[2-[4-(dimethylamino)phenyl]ethynyl]-20-(2-phenylethynyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethynyl]benzonitrile
• SMILES: CN(C)c1ccc(C#Cc2cc3cc(C#Cc4ccccc4)ccc3c3c2OCOc2c(C#Cc4ccc(C#N)cc4)cc4cc(C#Cc5ccc(C(F)(F)F)cc5)ccc4c2-3)cc1
• InChI: InChI=1S/C57H33F3N2O2/c1-62(2)50-28-20-41(21-29-50)17-25-46-35-47-32-42(12-8-38-6-4-3-5-7-38)22-30-51(47)54-53-52-31-23-43(13-9-40-18-26-49(27-19-40)57(58,59)60)33-48(52)34-45(55(53)63-37-64-56(46)54)24-16-39-10-14-44(36-61)15-11-39/h3-7,10-11,14-15,18-23,26-35H,37H2,1-2H3
• InChIKey: NCWBNSCFRYOACO-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 45.49 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.90
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[16-[2-[4-(dimethylamino)phenyl]ethynyl]-20-(2-phenylethynyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethynyl]benzonitrile?

The IUPAC name of 4-[2-[16-[2-[4-(dimethylamino)phenyl]ethynyl]-20-(2-phenylethynyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethynyl]benzonitrile (CID 177454783) is 4-[2-[16-[2-[4-(dimethylamino)phenyl]ethynyl]-20-(2-phenylethynyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethynyl]benzonitrile.

What is the SMILES notation for 4-[2-[16-[2-[4-(dimethylamino)phenyl]ethynyl]-20-(2-phenylethynyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethynyl]benzonitrile?

The canonical SMILES for 4-[2-[16-[2-[4-(dimethylamino)phenyl]ethynyl]-20-(2-phenylethynyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethynyl]benzonitrile is CN(C)c1ccc(C#Cc2cc3cc(C#Cc4ccccc4)ccc3c3c2OCOc2c(C#Cc4ccc(C#N)cc4)cc4cc(C#Cc5ccc(C(F)(F)F)cc5)ccc4c2-3)cc1.

What is the InChIKey of 4-[2-[16-[2-[4-(dimethylamino)phenyl]ethynyl]-20-(2-phenylethynyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethynyl]benzonitrile?

The InChIKey is NCWBNSCFRYOACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33F3N2O2/c1-62(2)50-28-20-41(21-29-50)17-25-46-35-47-32-42(12-8-38-6-4-3-5-7-38)22-30-51(47)54-53-52-31-23-43(13-9-40-18-26-49(27-19-40)57(58,59)60)33-48(52)34-45(55(53)63-37-64-56(46)54)24-16-39-10-14-44(36-61)15-11-39/h3-7,10-11,14-15,18-23,26-35H,37H2,1-2H3.

What are the key properties of 4-[2-[16-[2-[4-(dimethylamino)phenyl]ethynyl]-20-(2-phenylethynyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethynyl]benzonitrile?

4-[2-[16-[2-[4-(dimethylamino)phenyl]ethynyl]-20-(2-phenylethynyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethynyl]benzonitrile has a molecular weight of 834.90 g/mol, XLogP of 11.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[16-[2-[4-(dimethylamino)phenyl]ethynyl]-20-(2-phenylethynyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethynyl]benzonitrile is sourced from PubChem (CID 177454783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).